Tags: computational materials

All Categories (21-40 of 43)

  1. Computational Nanoscience, Lecture 8: Monte Carlo Simulation Part II

    14 Feb 2008 | | Contributor(s):: Elif Ertekin, Jeffrey C Grossman

    In this lecture, we continue our discussion of Monte Carlo simulation. Examples from Hard Sphere Monte Carlo simulations based on the Metropolis algorithm and from Grand Canonical Monte Carlo simulations of fullerene growth on spherical surfaces are presented. A discussion of meaningful...

  2. Computational Nanoscience, Lecture 9: Hard-Sphere Monte Carlo In-Class Simulation

    19 Feb 2008 | | Contributor(s):: Elif Ertekin, Jeffrey C Grossman

    In this lecture we carry out simulations in-class, with guidance from the instructors. We use the HSMC tool (within the nanoHUB simulation toolkit for this course). The hard sphere system is one of the simplest systems which exhibits an order-disorder phase transition, which we will explore with...

  3. Computational Nanoscience, Pop-Quiz

    15 May 2008 | | Contributor(s):: Elif Ertekin, Jeffrey C Grossman

    This quiz summarizes the most important concepts which have covered in class so far related to Molecular Dynamics, Classical Monte Carlo Methods, and Quantum Mechanical Methods.University of California, Berkeley

  4. Computational Nanoscience, Pop-Quiz Solutions

    15 May 2008 | | Contributor(s):: Elif Ertekin, Jeffrey C Grossman

    The solutions to the pop-quiz are given in this handout.University of California, Berkeley

  5. Computer in Science Engineering: featuring nanoHUB.org

    20 Apr 2010 |

    The current issue of Computing in Science and Engineering focuses on cyber-enabled nanotechnology, and nanoHUB.org is featured extensively throughout.

  6. D Ray Johnson

    Retired from ORNL Materials Science and Technology Division after 37 years.

    https://nanohub.org/members/54782

  7. Dibya Prakash Rai

    https://nanohub.org/members/187116

  8. Dynamics on the Nanoscale: Time-domain ab initio studies of quantum dots, carbon nanotubes and molecule-semiconductor interfaces

    31 Jan 2008 | | Contributor(s):: Oleg Prezhdo

    Device miniaturization requires an understanding of the dynamical response of materials on the nanometer scale. A great deal of experimental and theoretical work has been devoted to characterizing the excitation, charge, spin, and vibrational dynamics in a variety of novel materials, including...

  9. ECE 595E Numerical Simulations for Energy Applications

    17 Jan 2013 | | Contributor(s):: Peter Bermel

  10. Excellence in Computer Simulation

    19 Dec 2007 | | Contributor(s):: Mark Lundstrom, Jeffrey B. Neaton, Jeffrey C Grossman

    Computational science is frequently labeled as a third branch of science - equal in standing with theory and experiment, and computational engineering is now an essential component of technology development and manufacturing. The successes of computational science and engineering (CSE) over the...

  11. getahun walelign Ayele

    https://nanohub.org/members/156582

  12. Goranka Bilalbegovic

    https://nanohub.org/members/45672

  13. Matthew Glen Robertson

    https://nanohub.org/members/149764

  14. MIT Atomic-Scale Modeling Toolkit

    15 Jan 2008 | | Contributor(s):: daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley

    Tools for Atomic-Scale Modeling

  15. Muhammad Rashid

    Computational Material science and find the various properties using various DFT codes.

    https://nanohub.org/members/175317

  16. NCN, nanoHUB, HUBzero: cyberinfrastructure for nanotechnology

    13 May 2010 | | Contributor(s):: Mark Lundstrom

    Presentation made at the Workshop to Develop the Global Nanotechnology Network, Grenoble, France.

  17. Northwestern University Initiative for Teaching Nanoscience

    12 Aug 2008 | | Contributor(s):: Baudilio Tejerina

    This package allows users to study and analyze of molecular properties using various electronic structure methods.

  18. Purdue School on High Performance and Parallel Computing

    24 Nov 2008 | | Contributor(s):: Alejandro Strachan, Faisal Saied

    The goal of this workshop is to provide training in the area of high performance scientific computing for graduate students and researchers interested in scientific computing. The School will address current hardware and software technologies and trends for parallel computing and their...

  19. Session 4: Discussion

    20 Dec 2007 |

    Discussion led by Mark Allendorf, Sandia National Laboratory.

  20. Thermoelectric Power Factor Calculator for Nanocrystalline Composites

    18 Oct 2008 | | Contributor(s):: Terence Musho, Greg Walker

    Quantum Simulation of the Seebeck Coefficient and Electrical Conductivity in a 2D Nanocrystalline Composite Structure using Non-Equilibrium Green's Functions